CAS 458-46-8 3-(3-Fluorophenyl)-2-propenoic acid (HCID 88606)

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Basic information

CAS: 458-46-8
Standard SMILES: O=C(O)C=Cc1cccc(F)c1
InChIKey: RTSIUKMGSDOSTI-UHFFFAOYSA-N
Molecular formula: C9H7FO2
Average molar mass: 166.15 g/mol
Monoisotopic mass: 166.04300768

Names & identifiers

Preferred name: 3-(3-Fluorophenyl)-2-propenoic acid
IUPAC: 3-(3-fluorophenyl)prop-2-enoic acid
English name: 3-Fluorocinnamicacid
Molecular formula: C9H7FO2
Molecular weight: 166.15

Names & synonyms

458-46-83-(3-FLUOROPHENYL)-2-PROPENOIC ACID3-[3-Fluorophenyl]-2-propenoic acidRefChem:2741583-(3-Fluorophenyl)acrylic acid2-Propenoic acid, 3-(3-fluorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid3-fluoro cinnamic acidm-fluoro-cinnamic acidtrans-m-FLUOROCINNAMICtrans 3-fluorocinnamic acidRTSIUKMGSDOSTI-SNAWJCMRSA-

Show more names

AKOS BC-27023-Fluorociamic acidTIMTEC-BB SBB0102312-Fluorocinnamic acd3-Fluorocinnamic acid3-FluorocinnamicAcid>ASINEX-REAG BAS 128203893-Fluorocinnamic acid 98%3-Fluorocinnamicacid,98+%

trans-3-Fluorocinnamic acid, 98%EINECS 207-281-0GEO-03551EN300-3647993-fluoro-cinnamic acidSCHEMBL79651SCHEMBL1419669SCHEMBL1510144

Database identifiers

CAS: 458-46-8
PubChem CID: 88606
DTXSID: DTXSID601293656
EC Number: 207-281-0

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 43 · 43-47 °C(lit.)
Boiling point: 125 °C10.5 · 125 °C10.5 mm Hg(lit.)
Density: 0.892 · 0.892
Flash point: 230 °F · 230 °F
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 4.29 · 4.29±0.10(Predicted)
color: White to Almost white
InChIKey: RTSIUKMGSDOSTI-SNAWJCMRSA-N
CAS DataBase Reference: 458 · 458-46-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn,Xi,C
Risk Statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

wgk: 2
hs_code: 29163990
risk_code: 22-37/38-41-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi,C
hazard_note: Irritant
safety_code: 26-36-37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313